Action_Thermostats
        Add_AtomRandomPerturbation
        Add_FitFragmentPartialChargesAction
        Add_RotateAroundBondAction
        Add_SelectAtomByNameAction
        Added_ParseSaveFragmentResults
        AddingActions_SaveParseParticleParameters
        Adding_Graph_to_ChangeBondActions
        Adding_MD_integration_tests
        Adding_ParticleName_to_Atom
        Adding_StructOpt_integration_tests
        AtomFragments
        Automaking_mpqc_open
        AutomationFragmentation_failures
        Candidate_v1.5.4
        Candidate_v1.6.0
        Candidate_v1.6.1
        Candidate_v1.7.0
        ChangeBugEmailaddress
        ChangingTestPorts
        ChemicalSpaceEvaluator
        CombiningParticlePotentialParsing
        Combining_Subpackages
        Debian_Package_split
        Debian_package_split_molecuildergui_only
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        EmpiricalPotential_contain_HomologyGraph
        EmpiricalPotential_contain_HomologyGraph_documentation
        Enable_parallel_make_install
        Enhance_userguide
        Enhanced_StructuralOptimization
        Enhanced_StructuralOptimization_continued
        Example_ManyWaysToTranslateAtom
        Exclude_Hydrogens_annealWithBondGraph
        FitPartialCharges_GlobalError
        Fix_BoundInBox_CenterInBox_MoleculeActions
        Fix_ChargeSampling_PBC
        Fix_ChronosMutex
        Fix_FitPartialCharges
        Fix_FitPotential_needs_atomicnumbers
        Fix_ForceAnnealing
        Fix_IndependentFragmentGrids
        Fix_ParseParticles
        Fix_ParseParticles_split_forward_backward_Actions
        Fix_PopActions
        Fix_QtFragmentList_sorted_selection
        Fix_Restrictedkeyset_FragmentMolecule
        Fix_StatusMsg
        Fix_StepWorldTime_single_argument
        Fix_Verbose_Codepatterns
        Fix_fitting_potentials
        Fixes
        ForceAnnealing_goodresults
        ForceAnnealing_oldresults
        ForceAnnealing_tocheck
        ForceAnnealing_with_BondGraph
        ForceAnnealing_with_BondGraph_continued
        ForceAnnealing_with_BondGraph_continued_betteresults
        ForceAnnealing_with_BondGraph_contraction-expansion
        FragmentAction_writes_AtomFragments
        FragmentMolecule_checks_bonddegrees
        GeometryObjects
        Gui_Fixes
        Gui_displays_atomic_force_velocity
        ImplicitCharges
        IndependentFragmentGrids
        IndependentFragmentGrids_IndividualZeroInstances
        IndependentFragmentGrids_IntegrationTest
        IndependentFragmentGrids_Sole_NN_Calculation
        JobMarket_RobustOnKillsSegFaults
        JobMarket_StableWorkerPool
        JobMarket_unresolvable_hostname_fix
        MoreRobust_FragmentAutomation
        ODR_violation_mpqc_open
        PartialCharges_OrthogonalSummation
        PdbParser_setsAtomName
        PythonUI_with_named_parameters
        QtGui_reactivate_TimeChanged_changes
        Recreated_GuiChecks
        Rewrite_FitPartialCharges
        RotateToPrincipalAxisSystem_UndoRedo
        SaturateAtoms_findBestMatching
        SaturateAtoms_singleDegree
        StoppableMakroAction
        Subpackage_CodePatterns
        Subpackage_JobMarket
        Subpackage_LinearAlgebra
        Subpackage_levmar
        Subpackage_mpqc_open
        Subpackage_vmg
        Switchable_LogView
        ThirdParty_MPQC_rebuilt_buildsystem
        TrajectoryDependenant_MaxOrder
        TremoloParser_IncreasedPrecision
        TremoloParser_MultipleTimesteps
        TremoloParser_setsAtomName
        Ubuntu_1604_changes
        stable
      
      
        
          | 
            Last change
 on this file since e85169 was             27afbf, checked in by Frederik Heber <heber@…>, 13 years ago           | 
        
        
          | 
             
FragmentationAutomationAction now prints table of results for energy, force, and times. 
 
- added template functor writeTable that does what was present before as code
in printReceivedMPQCResults().
  
           | 
        
        
          
            
              - 
Property                 mode
 set to                 
100644
               
             
           | 
        
        
          | 
            File size:
            1.5 KB
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| Line |   | 
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| 1 | /*
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| 2 |  * writeTable.hpp
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| 3 |  *
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| 4 |  *  Created on: Aug 3, 2012
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| 5 |  *      Author: heber
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| 6 |  */
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| 7 | 
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| 8 | #ifndef WRITETABLE_HPP_
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| 9 | #define WRITETABLE_HPP_
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| 10 | 
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| 11 | 
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| 12 | // include config.h
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| 13 | #ifdef HAVE_CONFIG_H
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| 14 | #include <config.h>
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| 15 | #endif
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| 16 | 
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| 17 | #include <boost/mpl/for_each.hpp>
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| 18 | 
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| 19 | #include <string>
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| 20 | #include <sstream>
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| 21 | #include <vector>
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| 22 | 
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| 23 | #include "Fragmentation/Summation/HeaderPrinter.hpp"
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| 24 | #include "Fragmentation/Summation/ValuePrinter.hpp"
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| 25 | 
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| 26 | /** Templated functor to write from a given vector of summed up results the
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| 27 |  * table with decent header line.
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| 28 |  *
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| 29 |  * @param results vector of results of MapType
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| 30 |  * @param MaxLevel print values up till this level
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| 31 |  * @return string of the resulting table
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| 32 |  */
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| 33 | template <typename MapType, typename VectorType, int numprecision=10>
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| 34 | struct writeTable{
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| 35 |   std::string operator()(const std::vector<MapType> &results, const size_t MaxLevel, const size_t StartLevel=1)
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| 36 |   {
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| 37 |     std::stringstream resultstream;
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| 38 |     // create header line for energy
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| 39 |     HeaderPrinter header("level");
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| 40 |     boost::mpl::for_each<VectorType>(boost::ref(header));
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| 41 |     resultstream << header.get() << std::endl;
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| 42 | 
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| 43 |     // print values per line
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| 44 |     ASSERT( results.size() >= (MaxLevel-StartLevel),
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| 45 |         "writeTable<M,V>() - results has insufficient size.");
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| 46 |     for (size_t level = StartLevel; level <= MaxLevel; ++level) {
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| 47 |       ValuePrinter<MapType, numprecision> values(results[level-1], level);
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| 48 |       boost::mpl::for_each<VectorType>(boost::ref(values));
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| 49 |       resultstream << values.get() << std::endl;
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| 50 |     }
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| 51 |     return resultstream.str();
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| 52 |   }
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| 53 | };
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| 54 | 
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| 55 | 
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| 56 | #endif /* WRITETABLE_HPP_ */
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